Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 20.78 128 39.9 0.84 17 20.5 0.38 8 166.9 9.49 2 20.79 119 37.6 0.79 19 22.4 0.39 12 205.7 13.26 3 21.03 129 40.9 0.75 16 19.8 0.38 16 240.6 12.62 4 21.29 132 40.3 0.76 19 22.6 0.46 10 160.3 11.56 5 21.76 137 42.4 0.75 12 22.5 0.33 7 165.4 10.73 6 22.15 137 43.5 0.98 13 21.0 0.34 8 193.5 12.24 7 22.22 130 40.2 0.95 17 24.3 0.41 9 164.4 12.00 8 22.24 129 41.9 0.94 17 22.7 0.30 14 193.1 14.12 9 22.27 137 41.1 0.73 23 23.8 0.48 14 202.5 13.71 10 22.27 134 42.4 0.85 17 22.0 0.40 9 170.5 9.39 11 22.40 117 40.5 0.72 16 21.3 0.51 16 193.9 11.88 12 22.52 127 41.4 0.75 16 22.1 0.58 9 180.7 13.89 13 22.53 134 42.4 0.77 15 22.3 0.43 12 166.6 11.58 14 22.62 128 42.1 0.79 16 21.1 0.47 12 190.1 16.45 15 22.63 141 42.7 0.76 20 22.2 0.39 13 212.8 11.12 16 22.63 129 42.0 0.82 17 23.2 0.47 9 175.8 9.48 17 22.70 130 41.1 1.05 15 20.8 0.37 16 202.4 10.07 18 22.72 127 42.2 0.87 14 22.2 0.39 15 220.4 16.43 19 22.80 130 41.6 0.87 16 21.3 0.40 9 176.3 9.23 20 22.84 120 40.8 1.14 18 22.4 0.45 6 168.3 15.45 Ave 22.16 130 41.4 0.84 17 22.0 0.42 11 187.5 12.24 +/- 0.65 6 1.3 0.11 2 1.1 0.06 3 21.2 2.20 Min 20.78 117 37.6 0.72 12 19.8 0.30 6 160.3 9.23 Max 22.84 141 43.5 1.14 23 24.3 0.58 16 240.6 16.45 Constraints violated in 6 or more structures: Cutoffs: Upper distance limits : 0.10 A Lower distance limits : 0.20 A Angle constraints : 5.00 deg # mean max. 1 5 10 15 20 Upper HN LEU 23 - QD1 LEU 23 3.67 18 0.26 0.53 +++++*++++ ++++++++ # peak 2 # SUP 5.62 QD1 LEU 23 - HN ILE 29 # SUP 0.99 Upper HA LEU 23 - QD1 LEU 23 3.20 6 0.06 0.25 + + + ++ * # peak 17 # SUP 5.63 Upper HA THR 38 - QG2 THR 39 3.67 7 0.07 0.18 ++ * ++ + + # peak 29 # SUP 2.11 Upper QD1 LEU 23 - HB VAL 99 3.21 12 0.20 0.48 ++ *+ + ++++++ + # peak 44 # SUP 5.07 Upper HB ILE 48 - QG2 VAL 62 3.73 20 0.35 0.59 ++++++++++++++*+++++ # peak 50 # SUP 0.75 Upper QB ALA 70 - QD1 LEU 74 3.76 6 0.05 0.18 +*+ ++ + # peak 57 # SUP 1.65 HB3 LEU 67 - QD1 LEU 74 # SUP 2.30 HB2 LYS+ 72 - QD1 LEU 74 # SUP 1.16 HG3 LYS+ 72 - QD1 LEU 74 # SUP 1.56 Upper QD1 LEU 23 - QG2 VAL 99 2.78 14 0.20 0.41 + +++ +*+++++ +++ # peak 66 # SUP 3.60 Upper QG2 VAL 73 - HN LEU 74 3.32 20 0.57 0.78 +++++*++++++++++++++ # peak 96 # SUP 4.11 Upper QG2 VAL 62 - HN LYS+ 63 3.45 15 0.18 0.46 +++ +++++ + ++++* + # peak 100 # SUP 4.70 Upper HN VAL 47 - QG1 VAL 47 3.51 11 0.10 0.21 + + ++ +++++ *+ # peak 102 # SUP 4.76 Upper HA LYS+ 72 - QG2 VAL 73 3.77 19 0.29 0.44 ++++ +++++++++*+++++ # peak 106 # SUP 2.73 Upper HA VAL 73 - QG2 VAL 73 2.94 9 0.11 0.27 ++ * +++ +++ # peak 112 # SUP 3.63 Upper HG3 GLU- 45 - QG2 VAL 62 3.29 8 0.06 0.19 + + + +* + ++ # peak 142 # SUP 2.73 Upper HB3 SER 49 - HB2 GLU- 50 3.32 7 0.08 0.30 * + + + + ++ # peak 143 # SUP 2.75 HB3 SER 49 - HG3 GLN 102 # SUP 1.42 HB3 SER 49 - HA1 GLY 58 # SUP 0.02 Upper QG2 VAL 94 - HN THR 95 3.38 9 0.16 0.71 + + ++++ * + + # peak 159 # SUP 4.60 Upper QE PHE 21 - QD1 LEU 43 3.89 17 0.24 0.48 +++ + +++ ++++*+++++ # peak 168 # SUP 2.95 Upper HZ PHE 21 - QD1 LEU 43 3.53 6 0.07 0.29 +* +++ + # peak 169 # SUP 2.96 Upper HA LEU 43 - QD1 LEU 43 3.08 20 0.60 0.98 +++++*++++++++++++++ # peak 196 # SUP 4.15 Upper QG1 VAL 94 - HN THR 95 3.76 11 0.14 0.42 + + + ++++ ++* + # peak 284 # SUP 5.25 Upper HN VAL 94 - QG1 VAL 94 3.29 9 0.19 0.44 * + ++++ + + + # peak 289 # SUP 4.40 Upper HA VAL 13 - HN HIS+ 14 3.36 9 0.11 0.25 + *++ + + + + + # peak 363 # SUP 2.12 Upper HB2 SER 49 - HN GLU- 50 3.45 19 0.52 0.67 ++++ ++++++++++*++++ # peak 364 # SUP 3.59 HB3 SER 49 - HN GLU- 50 # SUP 4.61 Upper HA VAL 13 - HN ASN 15 3.55 20 0.51 0.81 +++++++++++++++++++* # peak 366 # SUP 3.15 Upper HG3 PRO 86 - QG2 VAL 87 2.69 14 0.13 0.22 + + ++*+ +++ + ++++ # peak 391 # SUP 2.50 Upper HB ILE 68 - HA VAL 73 3.76 20 0.53 0.73 ++++++++++++++++++*+ # peak 396 # SUP 3.72 HB3 SER 49 - HG12 ILE 101 # SUP 2.59 Upper HB3 SER 49 - QD1 ILE 101 3.83 7 0.07 0.30 + + +++* + # peak 427 # SUP 4.20 Upper QG2 VAL 13 - HN ASN 15 3.38 20 0.39 0.65 +++*++++++++++++++++ # peak 520 # SUP 3.02 Upper HA PRO 59 - HN LYS+ 60 2.97 15 0.26 0.56 +++++* +++ + ++++ + # peak 546 # SUP 2.91 Upper HA LYS+ 32 - QB ALA 33 3.76 19 0.18 0.26 ++++++++++++*+ +++++ # peak 565 # SUP 2.65 Upper HA LYS+ 44 - HB VAL 47 3.82 7 0.09 0.23 + + *++ + + # peak 569 # SUP 2.26 HA LYS+ 44 - HG2 GLU- 45 # SUP 2.41 Upper HB2 GLN 16 - QB ALA 33 3.69 16 0.20 0.37 ++++++++*++ + ++++ # peak 572 # SUP 0.75 Upper HD3 LYS+ 20 - HA ILE 29 3.49 20 0.49 1.05 ++++++++++++++++*+++ # peak 574 # SUP 0.47 Upper HA THR 38 - QB ALA 42 3.88 8 0.07 0.22 +++ + + + + * # peak 702 # SUP 0.75 HB THR 38 - QB ALA 42 # SUP 1.38 Upper QB ALA 42 - HB2 LEU 43 3.58 20 0.27 0.47 ++++++++++*+++++++++ # peak 708 # SUP 3.69 Upper HN ALA 103 - QB ALA 103 2.80 9 0.14 0.32 * ++ ++++ + + # peak 716 # SUP 3.27 Upper QG2 ILE 100 - HN ILE 101 3.39 19 0.23 0.31 ++++++++++*++++++ ++ # peak 748 # SUP 4.64 Upper QG2 ILE 68 - HN GLY 71 3.31 8 0.09 0.29 + + ++ *++ + # peak 749 # SUP 1.78 Upper HB3 SER 49 - QG2 ILE 101 3.63 9 0.11 0.28 ++*++ + + + + # peak 759 # SUP 4.04 HA SER 49 - QG2 ILE 101 # SUP 2.09 Upper QG2 ILE 101 - HG13 ILE 101 3.13 12 0.09 0.11 + + *+ ++ +++++ + # peak 789 # SUP 5.40 Upper QG2 ILE 29 - HB3 GLU- 50 3.56 7 0.10 0.44 ++ + *+ + + # peak 865 # SUP 0.02 HB3 ASP- 28 - QG2 ILE 29 # SUP 0.02 QG2 ILE 29 - HG3 GLU- 50 # SUP 0.02 Upper HA PRO 52 - HA ARG+ 53 3.39 20 0.54 0.64 ++++++++++++++*+++++ # peak 932 # SUP 2.12 HA LYS+ 63 - HA GLU- 64 # SUP 2.78 Upper QG2 ILE 19 - HB3 MET 97 3.07 19 0.24 0.48 ++++++++++ +*+++++++ # peak 940 # SUP 1.05 Upper QG2 ILE 48 - HA LYS+ 60 3.35 20 0.46 0.70 ++++*+++++++++++++++ # peak 952 # SUP 2.00 QG2 ILE 48 - HB THR 61 # SUP 0.95 Upper QD1 ILE 29 - HA TRP 51 3.31 11 0.13 0.43 ++++* ++ ++ ++ # peak 980 # SUP 2.34 Upper HB ILE 29 - QD1 ILE 29 3.08 6 0.04 0.13 +* + + + + # peak 994 # SUP 3.60 Upper HB3 LEU 23 - QD1 ILE 29 3.60 15 0.32 0.66 ++++++ ++++ ++ ++ * # peak 995 # SUP 0.75 QG1 VAL 13 - HB2 GLN 16 # SUP 0.16 Upper HA GLU- 12 - HN ASN 15 2.74 20 0.44 0.68 +++++++*++++++++++++ # peak 1007 # SUP 1.71 Upper HA GLU- 18 - QG2 VAL 87 3.44 14 0.16 0.39 +++*+ + ++ +++++ + # peak 1054 # SUP 1.40 QG2 VAL 40 - HA GLU- 75 # SUP 2.34 Upper QD1 ILE 68 - HA VAL 73 3.80 6 0.10 0.36 + +* ++ + # peak 1112 # SUP 3.02 Upper QG2 ILE 19 - QD1 ILE 19 2.91 8 0.06 0.22 + +++ * + ++ # peak 1125 # SUP 5.92 Upper HA LEU 90 - HN GLY 92 3.24 19 0.16 0.41 ++* ++++++++++++++++ # peak 1127 # SUP 1.00 Upper QD1 ILE 48 - QG2 THR 61 3.85 20 0.31 0.60 ++++++++++++*+++++++ # peak 1154 # SUP 3.02 Upper HA ILE 100 - QD1 ILE 100 3.26 20 0.15 0.21 ++++++++++++*+++++++ # peak 1180 # SUP 5.13 Upper QG2 ILE 48 - QD1 ILE 100 2.40 20 0.47 0.79 +++++++++++++*++++++ # peak 1199 # SUP 1.02 Upper HZ3 TRP 51 - QD1 ILE 101 3.87 14 0.20 0.43 ++++++ ++++ + +*+ # peak 1261 # SUP 1.33 Upper HE3 LYS+ 20 - QG2 ILE 29 3.30 12 0.34 0.79 + + * ++ +++++ ++ # peak 1668 # SUP 2.44 HE3 LYS+ 20 - QG2 VAL 99 # SUP 2.16 Upper HE2 LYS+ 20 - QG2 VAL 94 3.75 9 0.18 0.58 +*+ + ++ +++ # peak 1670 # SUP 0.76 QD1 ILE 19 - HE2 LYS+ 20 # SUP 2.32 HE2 LYS+ 20 - QG2 THR 96 # SUP 0.02 HG12 ILE 19 - HE2 LYS+ 20 # SUP 2.72 Upper HB2 PHE 21 - HB ILE 29 3.78 11 0.14 0.40 ++++++ *+ + ++ # peak 1730 # SUP 4.75 Upper HB3 LYS+ 81 - HB3 ASP- 82 3.79 12 0.16 0.42 ++ + +++* +++++ # peak 1740 # SUP 3.43 Upper HE3 LYS+ 20 - HB2 PHE 21 3.78 19 0.46 0.87 +++++++ ++++++++++*+ # peak 1757 # SUP 2.70 Upper HN GLU- 18 - HG3 GLU- 18 3.92 20 0.25 0.39 +++++++++++++++++*++ # peak 1812 # SUP 6.26 Upper HA ASN 15 - HG3 GLU- 18 3.80 8 0.10 0.33 + + +* + + ++ # peak 1817 # SUP 2.47 Upper HN GLU- 50 - HG3 GLU- 50 3.68 14 0.18 0.40 ++ ++ +* ++ +++ + ++ # peak 1828 # SUP 4.29 Upper HB3 LYS+ 60 - QG2 THR 61 3.42 20 0.34 0.61 +++++++++++++*++++++ # peak 1919 # SUP 3.26 Upper HB VAL 13 - HN ASN 15 3.37 19 0.40 0.67 ++++++++* ++++++++++ # peak 1998 # SUP 2.41 Upper HN VAL 73 - HB VAL 73 3.17 13 0.22 0.40 + + *+++ ++++ + ++ # peak 2102 # SUP 3.29 Upper HB3 LEU 67 - HB3 GLU- 75 3.81 9 0.10 0.29 + *+ + + ++++ # peak 2116 # SUP 1.73 HB3 LYS+ 44 - HB3 GLU- 75 # SUP 1.29 Upper HN VAL 47 - HB VAL 47 3.36 8 0.05 0.15 + + + +++ +* # peak 2140 # SUP 4.42 Upper HB2 GLU- 18 - HN THR 95 3.41 17 0.20 0.38 ++++ *+++++++++ +++ # peak 2155 # SUP 4.34 Upper HN TRP 51 - HB2 TRP 51 3.51 9 0.09 0.22 + ++++ +* + + # peak 2271 # SUP 3.96 Upper HN TRP 51 - HB3 TRP 51 3.39 6 0.06 0.26 * ++++ + # peak 2272 # SUP 3.96 Upper HB2 GLU- 45 - HB2 GLU- 50 2.94 6 0.07 0.37 ++++ + * # peak 2325 # SUP 1.74 HB3 GLU- 45 - HB2 GLU- 50 # SUP 1.91 Upper HA LYS+ 60 - HD3 LYS+ 60 3.33 12 0.20 0.49 + ++++ +++ * ++ + # peak 2445 # SUP 4.10 Upper QG2 ILE 48 - HD3 LYS+ 60 3.70 10 0.11 0.41 + ++ + +*++ ++ # peak 2481 # SUP 2.03 Upper HB2 LEU 67 - QD2 LEU 67 2.95 11 0.12 0.24 + *+++++++ + + # peak 2526 # SUP 4.66 Upper QD2 LEU 67 - QD1 LEU 74 3.81 6 0.08 0.31 + + ++ *+ # peak 2531 # SUP 1.71 Upper HA ARG+ 53 - HG3 ARG+ 53 3.40 20 0.28 0.41 +++++++++++++++++*++ # peak 2590 # SUP 4.51 Upper HG LEU 17 - HA ASP- 36 3.70 20 0.38 0.62 +++++*++++++++++++++ # peak 2617 # SUP 1.50 Upper QD1 LEU 67 - HB ILE 68 3.16 20 0.40 0.62 *+++++++++++++++++++ # peak 2675 # SUP 4.46 Upper HB2 GLN 16 - QD2 LEU 17 3.16 7 0.11 0.65 + + *++ + + # peak 2702 # SUP 2.56 Upper HA LYS+ 60 - HG3 LYS+ 60 3.36 13 0.12 0.25 ++ ++ *++++++ ++ # peak 2715 # SUP 4.67 Upper HD3 PRO 59 - HG3 LYS+ 60 3.34 8 0.12 0.54 + ++ + + + +* # peak 2718 # SUP 1.30 HA PRO 59 - HG3 LYS+ 60 # SUP 2.34 HB3 SER 49 - HG3 LYS+ 60 # SUP 0.60 Upper HA LEU 17 - QD1 LEU 17 3.11 7 0.15 0.47 + + + +* + + # peak 2827 # SUP 5.56 Upper HA LYS+ 32 - HG3 LYS+ 32 3.86 11 0.09 0.23 ++++ + + *+ +++ # peak 2828 # SUP 3.39 Upper HA THR 24 - QG2 THR 24 3.14 6 0.09 0.11 + ++ ++ * # peak 2860 # SUP 3.25 Upper HB3 ARG+ 22 - QG2 VAL 99 3.65 13 0.16 0.44 + +++ + ++ *+++ ++ # peak 2996 # SUP 4.16 QG2 VAL 99 - HB ILE 100 # SUP 2.78 HB3 MET 97 - QG2 VAL 99 # SUP 0.15 Upper QG1 VAL 99 - QG2 ILE 101 2.91 20 0.60 0.94 +++++++*++++++++++++ # peak 3020 # SUP 1.08 QG2 ILE 48 - QG1 VAL 99 # SUP 0.23 QD1 ILE 68 - QG1 VAL 99 # SUP 0.57 Upper HG3 LYS+ 20 - HB2 ASP- 28 4.32 8 0.10 0.42 + + *+ + +++ # peak 3328 # SUP 2.00 Upper QD1 LEU 23 - HB2 HIS+ 98 4.61 15 0.26 0.71 +++++++ + *+ + + +++ # peak 3379 # SUP 1.76 QD1 LEU 23 - HA1 GLY 58 # SUP 0.02 QD1 LEU 23 - HE3 LYS+ 60 # SUP 0.02 Upper QD2 LEU 23 - HB VAL 99 4.27 10 0.14 0.46 ++++ + +++ + * # peak 3392 # SUP 1.49 Upper QD2 LEU 23 - HA2 GLY 26 4.05 8 0.14 0.68 ++ +*++ + + # peak 3398 # SUP 0.24 QD2 LEU 23 - HA TRP 51 # SUP 1.21 Upper QD2 LEU 23 - HZ2 TRP 51 4.07 20 0.68 0.95 ++++++*+++++++++++++ # peak 3399 # SUP 0.02 QD2 LEU 23 - HN VAL 47 # SUP 0.02 QD2 LEU 23 - QE PHE 34 # SUP 0.02 QD2 LEU 23 - HZ PHE 34 # SUP 0.02 Upper QD2 LEU 23 - HH2 TRP 51 4.03 7 0.09 0.45 ++ +++* + # peak 3400 # SUP 3.37 QD2 LEU 23 - HN TRP 51 # SUP 2.99 Upper HB2 SER 69 - HG3 ARG+ 84 4.26 6 0.08 0.34 + +*+ + + # peak 3410 # SUP 0.61 HB2 SER 69 - HB3 MET 97 # SUP 0.43 Upper QG2 VAL 40 - HN SER 41 4.17 18 0.18 0.28 +++++ ++* ++++++++++ # peak 3419 # SUP 4.75 Upper HA VAL 73 - QD2 LEU 74 4.38 7 0.09 0.29 ++ * + ++ + # peak 3438 # SUP 3.62 Upper QD2 LEU 43 - HB2 LYS+ 44 4.14 8 0.10 0.47 ++ *+++ ++ # peak 3440 # SUP 2.11 QD2 LEU 74 - HG3 GLU- 75 # SUP 2.92 Upper QD1 LEU 67 - HN ILE 100 3.97 15 0.19 0.44 ++*++ +++++++ +++ # peak 3451 # SUP 2.00 Upper HA1 GLY 30 - HG3 LYS+ 32 4.58 6 0.06 0.15 ++ * +++ # peak 3456 # SUP 0.88 Upper HN LEU 17 - QD1 LEU 17 3.97 12 0.17 0.52 ++++ ++ + + +++ * # peak 3459 # SUP 6.22 QD1 LEU 17 - HN ILE 19 # SUP 1.24 Upper HG13 ILE 68 - HA VAL 73 4.29 7 0.07 0.36 ++ + +++* # peak 3475 # SUP 3.43 Upper HA ILE 100 - HG13 ILE 100 3.89 20 0.32 0.34 ++++*+++++++++++++++ # peak 3476 # SUP 5.93 Upper HN ILE 68 - HG13 ILE 68 3.93 9 0.08 0.22 +* + + + + + ++ # peak 3489 # SUP 6.62 Upper HZ2 TRP 51 - HG3 ARG+ 53 4.04 13 0.19 1.14 + + + +++ ++++ ++ * # peak 3494 # SUP 1.18 Upper HG LEU 17 - HN GLU- 18 4.24 10 0.21 0.58 + + + + ++ + *++ # peak 3499 # SUP 6.79 Upper HA ILE 101 - HB3 GLN 102 4.10 20 0.39 0.75 +*++++++++++++++++++ # peak 3513 # SUP 2.95 Upper HN GLU- 18 - HB2 GLU- 18 3.75 9 0.06 0.16 * ++ ++ + + ++ # peak 3514 # SUP 6.46 Upper HA ASN 15 - HB2 GLU- 18 4.19 20 0.55 0.68 ++++++++++++++*+++++ # peak 3517 # SUP 2.48 HB THR 39 - HB3 GLU- 75 # SUP 0.27 Upper HB3 GLN 102 - HN ALA 103 3.43 20 0.47 0.70 ++*+++++++++++++++++ # peak 3532 # SUP 2.83 Upper HG13 ILE 68 - HB2 HIS+ 98 4.72 9 0.10 0.25 * + +++ ++ ++ # peak 3538 # SUP 3.57 HG3 ARG+ 22 - HB2 HIS+ 98 # SUP 1.24 Upper HA SER 49 - HB2 GLU- 50 4.34 20 0.40 0.48 ++*+++++++++++++++++ # peak 3561 # SUP 3.15 HB3 SER 49 - HB2 GLU- 50 # SUP 2.75 Upper HB3 LYS+ 63 - HN GLU- 64 3.91 18 0.29 0.49 ++++++++++* ++ +++++ # peak 3570 # SUP 4.36 HN THR 61 - HB3 LYS+ 63 # SUP 0.75 Upper QG2 ILE 19 - HG3 MET 97 4.04 7 0.06 0.16 + *+ + + + + # peak 3623 # SUP 0.84 Upper HB3 LYS+ 20 - HD3 PRO 31 4.34 13 0.16 0.42 *++++ ++++ + +++ # peak 3636 # SUP 2.02 HB3 LYS+ 20 - HA1 GLY 30 # SUP 1.89 Upper HB3 LYS+ 20 - HE3 LYS+ 20 4.48 7 0.09 0.29 + + ++ *+ + # peak 3638 # SUP 4.23 HB3 LYS+ 20 - HB3 PHE 21 # SUP 3.33 Upper HG2 GLU- 18 - QG2 VAL 94 4.58 11 0.14 0.47 + + *+++ + ++ ++ # peak 3641 # SUP 2.20 HG2 GLU- 18 - QD1 ILE 19 # SUP 3.21 HG2 GLU- 18 - HG12 ILE 19 # SUP 3.23 Upper HG3 GLU- 18 - HA LYS+ 32 3.60 12 0.12 0.23 ++++ +* + ++ ++ + # peak 3651 # SUP 0.75 Upper HG2 GLU- 18 - HA LYS+ 32 5.10 11 0.15 0.32 ++++ ++ + + +*+ # peak 3653 # SUP 2.00 Upper HB2 PHE 21 - HN MET 97 4.19 20 0.54 0.72 ++++++++++++++++*+++ # peak 3682 # SUP 1.63 Upper HA VAL 40 - HB3 LEU 43 4.57 10 0.21 0.52 ++ +++ +++*+ # peak 3726 # SUP 3.75 Upper HB3 LYS+ 20 - HD3 PRO 31 3.91 8 0.10 0.45 ++++ + *++ # peak 3768 # SUP 2.02 QB ALA 11 - HD3 PRO 31 # SUP 0.45 Upper QD1 ILE 101 - HN GLN 102 3.86 12 0.22 0.50 + ++ ++ ++*++ ++ # peak 3778 # SUP 4.79 Upper HA ASN 57 - HN GLY 58 3.35 7 0.07 0.24 ++++ + +* # peak 3781 # SUP 2.30 Upper HB3 SER 49 - QD1 ILE 100 4.19 15 0.24 0.46 + + ++++++++*++ ++ # peak 3783 # SUP 2.66 HD2 PRO 59 - QD1 ILE 100 # SUP 0.52 Upper HN VAL 99 - QD1 ILE 100 4.54 20 0.56 0.66 ++++++++++++*+++++++ # peak 3785 # SUP 4.95 HN GLU- 50 - QD1 ILE 100 # SUP 0.60 Upper QD1 ILE 29 - HB2 GLU- 50 4.34 8 0.10 0.34 ++ + + + * ++ # peak 3798 # SUP 1.64 QG1 VAL 13 - HG3 GLU- 18 # SUP 0.15 QD1 ILE 29 - HB VAL 99 # SUP 0.02 Upper HB3 ASP- 28 - QD1 ILE 29 4.24 6 0.08 0.33 + * + + + + # peak 3799 # SUP 3.28 QD1 ILE 29 - HB3 GLU- 50 # SUP 1.93 Upper HE3 LYS+ 20 - QD1 ILE 29 4.24 8 0.10 0.49 + + ++ *+ ++ # peak 3800 # SUP 1.45 Upper QD PHE 21 - QD1 ILE 29 4.55 7 0.11 0.56 * ++++ + + # peak 3802 # SUP 1.64 QG1 VAL 13 - HD22 ASN 15 # SUP 0.56 Upper QD1 ILE 29 - HZ3 TRP 51 4.63 7 0.09 0.36 +* ++++ + # peak 3803 # SUP 2.09 Upper HA GLU- 45 - QG2 ILE 48 4.31 7 0.09 0.30 + + + + *+ + # peak 3805 # SUP 2.25 Upper QG2 VAL 87 - HB2 SER 88 3.01 19 0.20 0.32 ++++ ++++++++++*++++ # peak 3822 # SUP 2.49 Upper QG2 THR 46 - HN GLU- 50 4.02 13 0.15 0.75 ++ *+ ++ ++ ++++ + # peak 3839 # SUP 1.48 Upper QG1 VAL 94 - HB THR 95 3.44 12 0.23 0.44 * + + ++++ +++++ # peak 3850 # SUP 3.63 HA1 GLY 92 - QG1 VAL 94 # SUP 0.34 Upper HB2 GLU- 18 - QG2 VAL 94 3.38 10 0.12 0.36 + + +++* + + ++ # peak 3854 # SUP 5.13 Upper QG2 THR 39 - HN SER 41 4.02 9 0.10 0.26 + +++ *+++ + # peak 3862 # SUP 2.51 Upper HB THR 61 - QG2 VAL 62 3.78 13 0.22 0.55 +++ ++ +++ +* +++ # peak 3876 # SUP 3.63 Upper QG2 THR 46 - QG2 VAL 47 4.13 6 0.11 0.43 +*+ + + + # peak 3886 # SUP 3.83 Upper HN TYR 83 - QD TYR 83 3.75 8 0.07 0.33 +* ++ + + + + # peak 259 # SUP 5.59 Upper QD PHE 21 - HB ILE 29 3.74 6 0.07 0.34 ++ * + + + # peak 301 # SUP 4.70 Upper QG2 VAL 40 - QE TYR 83 3.29 7 0.07 0.24 + + *+ + + + # peak 480 # SUP 0.75 Upper HA TYR 83 - QE TYR 83 4.15 7 0.09 0.30 + +* + ++ + # peak 547 # SUP 2.06 HA THR 39 - QE TYR 83 # SUP 0.33 Upper QD2 LEU 74 - QD TYR 83 4.15 7 0.10 0.36 + + + + + * + # peak 553 # SUP 2.00 Upper HA SER 69 - HN LEU 74 4.77 20 0.54 0.79 ++++++*+++++++++++++ # peak 37 # SUP 1.92 Upper HN GLN 102 - HG2 PRO 104 4.51 18 0.20 0.42 ++ +++++++++++++*++ # peak 44 # SUP 0.96 HN GLN 102 - HB VAL 105 # SUP 0.21 Upper HB3 SER 49 - HN GLN 102 4.55 19 0.34 0.62 ++++*+++++++ +++++++ # peak 45 # SUP 2.06 HA SER 49 - HN GLN 102 # SUP 2.13 Upper HN ALA 103 - HG2 PRO 104 4.86 7 0.07 0.49 ++ + +++ * # peak 62 # SUP 1.32 HN ALA 103 - HB VAL 105 # SUP 0.65 Upper HG2 LYS+ 32 - HN ALA 33 4.63 19 0.29 0.40 +++++*+++++++++ ++++ # peak 146 # SUP 3.47 Upper HA ASN 15 - HN LEU 17 3.97 16 0.20 0.53 + ++ ++++ +++++ ++*+ # peak 161 # SUP 3.49 HA ASN 15 - HN ILE 19 # SUP 1.44 Upper HN TRP 51 - HA1 GLY 58 3.56 12 0.14 0.50 + +++ +*+++ +++ # peak 171 # SUP 0.51 Upper HN TRP 51 - HE3 TRP 51 4.67 17 0.28 0.50 ++++*++ ++++++ ++++ # peak 175 # SUP 3.26 Upper HN THR 96 - HB3 MET 97 4.96 20 0.39 0.51 +++++*++++++++++++++ # peak 191 # SUP 2.88 Upper HB2 LEU 17 - HN GLU- 18 4.28 13 0.12 0.20 + +++++ +++ *+ ++ # peak 200 # SUP 6.69 HB2 GLN 16 - HN GLU- 18 # SUP 2.98 Upper HN ILE 19 - HD3 LYS+ 32 4.36 13 0.15 0.37 *+ ++++ ++ ++ +++ # peak 214 # SUP 0.56 HN ILE 19 - HB3 LYS+ 32 # SUP 1.33 Upper HN GLU- 56 - HA1 GLY 58 4.29 19 0.39 0.62 ++++++ +*+++++++++++ # peak 228 # SUP 1.12 Upper QG2 THR 39 - HN ALA 42 4.40 6 0.08 0.31 ++ + + +* # peak 238 # SUP 2.29 Upper HG3 ARG+ 53 - HN LYS+ 55 3.71 20 0.38 0.69 +++++++++++++++++++* # peak 413 # SUP 1.41 Upper HN LYS+ 55 - HA1 GLY 58 4.52 18 0.29 0.59 ++++++ +++ ++*++++++ # peak 418 # SUP 1.42 Upper HB2 PHE 21 - HN ILE 29 4.64 7 0.09 0.32 + + ++ ++ * # peak 505 # SUP 2.78 Upper QB ALA 11 - HN VAL 94 3.98 10 0.08 0.18 +*+ + +++ ++ + # peak 506 # SUP 0.46 HB3 LYS+ 20 - HN VAL 94 # SUP 0.75 Upper HB3 GLU- 18 - HN VAL 94 3.73 20 0.42 0.81 ++++++++++++++++*+++ # peak 510 # SUP 2.88 HG2 PRO 31 - HN VAL 94 # SUP 1.13 Upper HB3 ARG+ 22 - HN VAL 99 4.62 16 0.22 0.41 +++ ++++ ++++++ ++* # peak 540 # SUP 3.26 HN VAL 99 - HB ILE 100 # SUP 5.34 HB3 MET 97 - HN VAL 99 # SUP 2.02 Upper HN VAL 99 - HA ILE 100 4.23 11 0.14 0.45 +++ + * ++ + + ++ # peak 552 # SUP 4.59 HB THR 24 - HN VAL 99 # SUP 0.25 Upper HB2 GLU- 18 - HN VAL 94 3.86 8 0.08 0.32 + +* +++ ++ # peak 554 # SUP 4.14 HB3 PRO 31 - HN VAL 94 # SUP 1.38 Upper HN HIS+ 14 - HA ASN 15 4.33 16 0.21 0.36 +++++ ++++*++ +++ + # peak 642 # SUP 1.22 Upper HA GLU- 12 - HN HIS+ 14 4.37 9 0.12 0.35 + +++ + * + + + # peak 644 # SUP 0.76 Upper HB ILE 48 - HN GLU- 50 3.98 12 0.11 0.27 ++++ ++ ++ ++ * + # peak 727 # SUP 1.36 Upper HA ALA 42 - HN GLU- 45 4.12 10 0.10 0.28 +++ + ++ + ++* # peak 763 # SUP 1.88 Upper QG2 VAL 40 - HN LYS+ 44 4.54 16 0.22 0.54 +*+++++ +++++++ ++ # peak 781 # SUP 2.14 Upper HN ASP- 36 - HN ALA 37 4.41 8 0.07 0.17 ++ ++ + + +* # peak 838 # SUP 4.62 Upper HB3 PRO 52 - HN GLU- 54 3.97 18 0.21 0.47 +++ + +++++++++*++++ # peak 854 # SUP 2.23 HN GLU- 54 - HA1 GLY 58 # SUP 0.75 HN GLU- 54 - HG3 GLU- 56 # SUP 0.34 Upper HN TYR 83 - HN ARG+ 84 3.59 20 0.64 0.70 +++++++++++++++*++++ # peak 876 # SUP 3.10 Upper HN SER 41 - HA ALA 42 4.32 12 0.13 0.26 + + + + +++++* ++ # peak 934 # SUP 2.31 HN SER 41 - HA GLU- 75 # SUP 1.17 Upper HA ALA 70 - HN GLY 71 3.51 11 0.07 0.13 + ++ ++ +++* + + # peak 1073 # SUP 2.74 Upper HD3 PRO 31 - HN LYS+ 32 4.81 20 0.27 0.35 +++++++++*++++++++++ # peak 1102 # SUP 1.92 HA1 GLY 30 - HN LYS+ 32 # SUP 1.84 Upper HE1 TRP 51 - HB3 ARG+ 53 4.45 16 0.13 0.28 +++*++ ++++++++ + + # peak 1116 # SUP 0.75 Upper HN VAL 99 - HG12 ILE 100 5.50 8 0.09 0.23 ++ + +++ + * # peak 1192 # SUP 3.99 Angle PSI LEU 17 116.00 146.00 11 6.10 16.45 + + + + ++ *+ +++ Angle PHI ILE 19 239.00 273.00 10 4.68 9.09 + + +++++ + +* Angle PSI ILE 19 124.00 144.00 9 4.36 10.67 +++ + +++ +* Angle PSI LYS+ 20 128.00 162.00 7 3.51 10.99 + + + ++ +* Angle PSI ILE 29 109.00 149.00 9 3.97 11.47 ++*++ + + ++ Angle PSI SER 41 309.00 329.00 7 4.20 10.99 ++ + *+++ Angle PSI ALA 42 314.00 334.00 10 6.03 11.17 *+ +++ +++++ Angle PSI LEU 43 314.00 338.00 7 3.45 10.51 ++ ++++* Angle PHI LYS+ 44 263.00 301.00 8 4.33 10.02 *+++ + + + + Angle PSI ILE 48 308.00 328.00 12 5.18 11.58 +++ +++ +*+ + ++ Angle PSI TRP 51 110.00 138.00 20 11.10 16.43 +++++++++++++++++*++ Angle PSI SER 69 110.00 134.00 6 3.41 7.64 ++* + + + Angle PSI ALA 93 109.00 151.00 9 3.59 8.96 + + ++++ *+ + Angle PSI VAL 94 119.00 147.00 6 4.61 10.07 + + ++ * + Angle PSI THR 95 113.00 139.00 11 4.20 7.21 +++* +++ ++ ++ 177 violated distance constraints. 15 violated angle constraints. RMSDs for residues 20..108: Average backbone RMSD to mean : 2.03 +/- 0.23 A (1.54..2.37 A) Average heavy atom RMSD to mean : 2.47 +/- 0.23 A (1.98..2.79 A)